1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine

C20H18N4O2 — CID 136768349

IUPAC1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
SMILESCc1ccc(N/C(=N/c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N4O2/c1-15-7-9-17(10-8-15)22-20(21-16-5-3-2-4-6-16)23-18-11-13-19(14-12-18)24(25)26/h2-14H,1H3,(H2,21,22,23)
InChIKeyOESWZGUFAQICFU-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.11
Rot. Bonds4

About 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine

1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine (PubChem CID 136768349) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
PubChem CID136768349
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
SMILESCc1ccc(N/C(=N/c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N4O2/c1-15-7-9-17(10-8-15)22-20(21-16-5-3-2-4-6-16)23-18-11-13-19(14-12-18)24(25)26/h2-14H,1H3,(H2,21,22,23)
InChIKeyOESWZGUFAQICFU-UHFFFAOYSA-N
XLogP5.11
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]benzenecarboximidamide;hydrochloride
CID 163339519
N'-(4-methylphenyl)sulfonyl-4-nitro-N-phenylbenzenecarboximidamide
CID 2951197
N-(4-methylphenyl)-N-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]acetamide
CID 4863275
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
CID 135467453
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine?
The IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine (CID 136768349) is 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine is Cc1ccc(N/C(=N/c2ccc([N+](=O)[O-])cc2)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine?
The InChIKey is OESWZGUFAQICFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-15-7-9-17(10-8-15)22-20(21-16-5-3-2-4-6-16)23-18-11-13-19(14-12-18)24(25)26/h2-14H,1H3,(H2,21,22,23).
What are the key properties of 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine?
1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine has a molecular weight of 346.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine is sourced from PubChem (CID 136768349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).